mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-28 08:02:20 +02:00
Merge branch 'master' of github.com:scemama/quantum_package
This commit is contained in:
commit
b4827421ee
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@ -12,7 +12,7 @@ program selection_slave
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end
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subroutine provide_everything
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PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context
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PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context mo_mono_elec_integral
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! PROVIDE ci_electronic_energy mo_tot_num N_int
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end
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@ -810,14 +810,18 @@ END_PROVIDER
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if(res < 1d-8) exit
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end do
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! rho_mrcc now contains A.X
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norm = 0.d0
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do i=1,N_det_non_ref
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norm = norm + rho_mrcc(i,s)*rho_mrcc(i,s)
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enddo
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! Norm now contains the norm of A.X
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do i=1,N_det_ref
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norm = norm + psi_ref_coef(i,s)*psi_ref_coef(i,s)
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enddo
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! Norm now contains the norm of Psi + A.X
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print *, k, "res : ", res, "norm : ", sqrt(norm)
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@ -829,30 +833,46 @@ END_PROVIDER
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if (rho_mrcc(i,s) == 0.d0) then
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rho_mrcc(i,s) = 1.d-32
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endif
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! f is such that f.\tilde{c_i} = c_i
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f = psi_non_ref_coef(i,s) / rho_mrcc(i,s)
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! Avoid numerical instabilities
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f = min(f,2.d0)
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f = max(f,-2.d0)
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norm = norm + f*f *rho_mrcc(i,s)*rho_mrcc(i,s)
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rho_mrcc(i,s) = f
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enddo
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! norm now contains the norm of |T.Psi_0>
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! rho_mrcc now contains the f factors
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f = 1.d0/norm
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norm = 0.d0
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do i=1,N_det_non_ref
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norm = norm + psi_non_ref_coef(i,s)*psi_non_ref_coef(i,s)
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enddo
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f = dsqrt(f*norm)
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! f now contains 1/ <T.Psi_0|T.Psi_0>
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print *, 'norm of |T Psi_0> = ', norm*f*f
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norm = 1.d0
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do i=1,N_det_ref
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norm = norm - psi_ref_coef(i,s)*psi_ref_coef(i,s)
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enddo
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! norm now contains <Psi_SD|Psi_SD>
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f = dsqrt(f*norm)
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! f normalises T.Psi_0 such that (1+T)|Psi> is normalized
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norm = norm*f
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print *, 'norm of |T Psi_0> = ', dsqrt(norm)
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do i=1,N_det_ref
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norm = norm + psi_ref_coef(i,s)*psi_ref_coef(i,s)
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enddo
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do i=1,N_det_non_ref
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rho_mrcc(i,s) = rho_mrcc(i,s) * f
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enddo
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! rho_mrcc now contains the product of the scaling factors and the
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! normalization constant
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end do
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print *, "done"
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END_PROVIDER
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@ -860,13 +880,17 @@ BEGIN_PROVIDER [ double precision, dij, (N_det_ref, N_det_non_ref, N_states) ]
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integer :: s,i,j
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double precision, external :: get_dij_index
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print *, "computing amplitudes..."
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!$OMP PARALLEL DEFAULT(shared) PRIVATE(s,i,j)
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do s=1, N_states
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!$OMP DO
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do i=1, N_det_non_ref
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do j=1, N_det_ref
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dij(j, i, s) = get_dij_index(j, i, s, N_int)
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end do
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end do
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!$OMP END DO
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end do
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!$OMP END PARALLEL
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print *, "done computing amplitudes"
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END_PROVIDER
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@ -879,10 +903,9 @@ double precision function get_dij_index(II, i, s, Nint)
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double precision :: HIi, phase
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if(lambda_type == 0) then
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get_dij_index = get_dij(psi_ref(1,1,II), psi_non_ref(1,1,i), s, Nint)
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! get_dij_index = get_dij_index * rho_mrcc(i,s)
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call get_phase(psi_ref(1,1,II), psi_non_ref(1,1,i), phase, N_int)
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get_dij_index = get_dij_index * rho_mrcc(i,s) * phase
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get_dij_index = get_dij(psi_ref(1,1,II), psi_non_ref(1,1,i), s, Nint) * phase
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get_dij_index = get_dij_index * rho_mrcc(i,s)
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else
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call i_h_j(psi_ref(1,1,II), psi_non_ref(1,1,i), Nint, HIi)
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get_dij_index = HIi * lambda_mrcc(s, i)
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@ -114,7 +114,7 @@ subroutine zmq_get_psi(zmq_to_qp_run_socket, worker_id, energy, size_energy)
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if (N_det_selectors_read > 0) then
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N_det_selectors = N_det_selectors_read
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endif
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SOFT_TOUCH psi_det psi_coef N_det_selectors N_det_generators psi_coef_generators psi_det_generators
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SOFT_TOUCH psi_det psi_coef N_det_selectors N_det_generators
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end
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@ -4,12 +4,12 @@
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use bitmasks
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use f77_zmq
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subroutine davidson_process(blockb, blocke, N, idx, vt, st, bs)
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subroutine davidson_process(blockb, blockb2, N, idx, vt, st, bs, istep)
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implicit none
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integer , intent(in) :: blockb, blocke, bs
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integer , intent(in) :: blockb, bs, blockb2, istep
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integer , intent(inout) :: N
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integer , intent(inout) :: idx(bs)
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double precision , intent(inout) :: vt(N_states_diag, bs)
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@ -20,11 +20,12 @@ subroutine davidson_process(blockb, blocke, N, idx, vt, st, bs)
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double precision :: s2, hij
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logical, allocatable :: wrotten(:)
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allocate(wrotten(bs))
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wrotten = .false.
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PROVIDE dav_det
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do sh = blockb, blocke
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ii=0
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sh = blockb
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do sh2=1,shortcut_(0,1)
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exa = 0
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do ni=1,N_int
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@ -32,7 +33,7 @@ subroutine davidson_process(blockb, blocke, N, idx, vt, st, bs)
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end do
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if(exa > 2) cycle
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do i=shortcut_(sh,1),shortcut_(sh+1,1)-1
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do i=blockb2+shortcut_(sh,1),shortcut_(sh+1,1)-1, istep
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ii = i - shortcut_(blockb,1) + 1
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org_i = sort_idx_(i,1)
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@ -60,47 +61,43 @@ subroutine davidson_process(blockb, blocke, N, idx, vt, st, bs)
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vt (istate,ii) += hij*dav_ut(istate,org_j)
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st (istate,ii) += s2*dav_ut(istate,org_j)
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enddo
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! call daxpy(N_states_diag,hij,dav_ut(1,org_j),1,vt(1,org_i),1)
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! call daxpy(N_states_diag,s2, dav_ut(1,org_j),1,st(1,org_i),1)
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endif
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enddo
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enddo
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enddo
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enddo
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|
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do sh=blockb,min(blocke, shortcut_(0,2))
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do sh2=sh, shortcut_(0,2), shortcut_(0,1)
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do i=shortcut_(sh2,2),shortcut_(sh2+1,2)-1
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ii += 1
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org_i = sort_idx_(i,2)
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do j=shortcut_(sh2,2),shortcut_(sh2+1,2)-1
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if(i == j) cycle
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org_j = sort_idx_(j,2)
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ext = 0
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do ni=1,N_int
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ext = ext + popcnt(xor(sorted_(ni,i,2), sorted_(ni,j,2)))
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if (blockb <= shortcut_(0,2)) then
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sh=blockb
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do sh2=sh, shortcut_(0,2), shortcut_(0,1)
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do i=blockb2+shortcut_(sh2,2),shortcut_(sh2+1,2)-1, istep
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ii += 1
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org_i = sort_idx_(i,2)
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do j=shortcut_(sh2,2),shortcut_(sh2+1,2)-1
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if(i == j) cycle
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org_j = sort_idx_(j,2)
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ext = 0
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do ni=1,N_int
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ext = ext + popcnt(xor(sorted_(ni,i,2), sorted_(ni,j,2)))
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end do
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if(ext == 4) then
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call i_h_j (dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,hij)
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call get_s2(dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,s2)
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if(.not. wrotten(ii)) then
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wrotten(ii) = .true.
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idx(ii) = org_i
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vt (:,ii) = 0d0
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st (:,ii) = 0d0
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end if
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do istate=1,N_states_diag
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vt (istate,ii) += hij*dav_ut(istate,org_j)
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st (istate,ii) += s2*dav_ut(istate,org_j)
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enddo
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end if
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end do
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if(ext == 4) then
|
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call i_h_j (dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,hij)
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call get_s2(dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,s2)
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if(.not. wrotten(ii)) then
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wrotten(ii) = .true.
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idx(ii) = org_i
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vt (:,ii) = 0d0
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st (:,ii) = 0d0
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end if
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! call daxpy(N_states_diag,hij,dav_ut(1,org_j),1,vt(1,ii),1)
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! call daxpy(N_states_diag,s2, dav_ut(1,org_j),1,st(1,ii),1)
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do istate=1,N_states_diag
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vt (istate,ii) += hij*dav_ut(istate,org_j)
|
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st (istate,ii) += s2*dav_ut(istate,org_j)
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enddo
|
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end if
|
||||
end do
|
||||
end do
|
||||
enddo
|
||||
enddo
|
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enddo
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endif
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|
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N=0
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do i=1,bs
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@ -112,16 +109,16 @@ subroutine davidson_process(blockb, blocke, N, idx, vt, st, bs)
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end if
|
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end do
|
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|
||||
|
||||
end subroutine
|
||||
|
||||
|
||||
|
||||
|
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subroutine davidson_collect(blockb, blocke, N, idx, vt, st , v0t, s0t)
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subroutine davidson_collect(N, idx, vt, st , v0t, s0t)
|
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implicit none
|
||||
|
||||
|
||||
integer , intent(in) :: blockb, blocke
|
||||
integer , intent(in) :: N
|
||||
integer , intent(in) :: idx(N)
|
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double precision , intent(in) :: vt(N_states_diag, N)
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@ -175,16 +172,16 @@ end subroutine
|
|||
|
||||
|
||||
|
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subroutine davidson_add_task(zmq_to_qp_run_socket, blockb, blocke)
|
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subroutine davidson_add_task(zmq_to_qp_run_socket, blockb, blockb2, istep)
|
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use f77_zmq
|
||||
implicit none
|
||||
|
||||
integer(ZMQ_PTR) ,intent(in) :: zmq_to_qp_run_socket
|
||||
integer ,intent(in) :: blockb, blocke
|
||||
integer ,intent(in) :: blockb, blockb2, istep
|
||||
character*(512) :: task
|
||||
|
||||
|
||||
write(task,*) blockb, blocke
|
||||
write(task,*) blockb, blockb2, istep
|
||||
call add_task_to_taskserver(zmq_to_qp_run_socket, task)
|
||||
end subroutine
|
||||
|
||||
|
|
@ -213,7 +210,7 @@ subroutine davidson_run_slave(thread,iproc)
|
|||
|
||||
integer, intent(in) :: thread, iproc
|
||||
|
||||
integer :: worker_id, task_id, blockb, blocke
|
||||
integer :: worker_id, task_id, blockb
|
||||
character*(512) :: task
|
||||
|
||||
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
|
||||
|
|
@ -253,7 +250,7 @@ subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, worker_id)
|
|||
character*(512) :: task
|
||||
|
||||
|
||||
integer :: blockb, blocke
|
||||
integer :: blockb, blockb2, istep
|
||||
integer :: N
|
||||
integer , allocatable :: idx(:)
|
||||
double precision , allocatable :: vt(:,:)
|
||||
|
|
@ -266,10 +263,10 @@ subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, worker_id)
|
|||
do
|
||||
call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task)
|
||||
if(task_id == 0) exit
|
||||
read (task,*) blockb, blocke
|
||||
bs = shortcut_(blocke+1,1) - shortcut_(blockb, 1)
|
||||
read (task,*) blockb, blockb2, istep
|
||||
bs = shortcut_(blockb+1,1) - shortcut_(blockb, 1)
|
||||
do i=blockb, shortcut_(0,2), shortcut_(0,1)
|
||||
do j=i, min(i+blocke-blockb, shortcut_(0,2))
|
||||
do j=i, min(i, shortcut_(0,2))
|
||||
bs += shortcut_(j+1,2) - shortcut_(j, 2)
|
||||
end do
|
||||
end do
|
||||
|
|
@ -280,10 +277,9 @@ subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, worker_id)
|
|||
allocate(st(N_states_diag, bs))
|
||||
end if
|
||||
|
||||
call davidson_process(blockb, blocke, N, idx, vt, st, bs)
|
||||
|
||||
call davidson_process(blockb, blockb2, N, idx, vt, st, bs, istep)
|
||||
call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id)
|
||||
call davidson_push_results(zmq_socket_push, blockb, blocke, N, idx, vt, st, task_id)
|
||||
call davidson_push_results(zmq_socket_push, blockb, blockb2, N, idx, vt, st, task_id)
|
||||
end do
|
||||
|
||||
end subroutine
|
||||
|
|
@ -387,7 +383,7 @@ subroutine davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull , v0, s0, LD
|
|||
|
||||
integer :: msize
|
||||
|
||||
msize = (max_workload + max_blocksize)*2
|
||||
msize = (1 + max_blocksize)*2
|
||||
allocate(idx(msize))
|
||||
allocate(vt(N_states_diag, msize))
|
||||
allocate(st(N_states_diag, msize))
|
||||
|
|
@ -402,7 +398,7 @@ subroutine davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull , v0, s0, LD
|
|||
do while (more == 1)
|
||||
call davidson_pull_results(zmq_socket_pull, blockb, blocke, N, idx, vt, st, task_id)
|
||||
!DIR$ FORCEINLINE
|
||||
call davidson_collect(blockb, blocke, N, idx, vt, st , v0t, s0t)
|
||||
call davidson_collect(N, idx, vt, st , v0t, s0t)
|
||||
call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,more)
|
||||
end do
|
||||
deallocate(idx,vt,st)
|
||||
|
|
|
|||
|
|
@ -208,7 +208,8 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
|
|||
integer :: N_st_8
|
||||
|
||||
integer, external :: align_double
|
||||
integer :: workload, blockb, blocke
|
||||
integer :: blockb, blockb2, istep
|
||||
double precision :: ave_workload, workload
|
||||
|
||||
integer(ZMQ_PTR) :: handler
|
||||
|
||||
|
|
@ -234,21 +235,38 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
|
|||
call sort_dets_ab_v(keys_tmp, sorted, sort_idx, shortcut(0,1), version, n, Nint)
|
||||
call sort_dets_ba_v(keys_tmp, sorted, sort_idx, shortcut(0,2), version, n, Nint)
|
||||
|
||||
workload = 0
|
||||
blockb = shortcut(0,1)
|
||||
blocke = blockb
|
||||
call davidson_init(handler,n,N_st_8,ut)
|
||||
|
||||
|
||||
ave_workload = 0.d0
|
||||
do sh=1,shortcut(0,1)
|
||||
ave_workload += shortcut(0,1)
|
||||
ave_workload += (shortcut(sh+1,1) - shortcut(sh,1))**2
|
||||
do i=sh, shortcut(0,2), shortcut(0,1)
|
||||
do j=i, min(i, shortcut(0,2))
|
||||
ave_workload += (shortcut(j+1,2) - shortcut(j, 2))**2
|
||||
end do
|
||||
end do
|
||||
enddo
|
||||
ave_workload = ave_workload/dble(shortcut(0,1))
|
||||
|
||||
|
||||
print *, 'Ave workload :', ave_workload
|
||||
|
||||
do sh=shortcut(0,1),1,-1
|
||||
workload += (shortcut(sh+1,1) - shortcut(sh,1))**2
|
||||
if(workload > max_workload) then
|
||||
blocke = sh
|
||||
call davidson_add_task(handler, blocke, blockb)
|
||||
blockb = sh-1
|
||||
workload = 0
|
||||
end if
|
||||
workload = shortcut(0,1)+dble(shortcut(sh+1,1) - shortcut(sh,1))**2
|
||||
do i=sh, shortcut(0,2), shortcut(0,1)
|
||||
do j=i, min(i, shortcut(0,2))
|
||||
workload += (shortcut(j+1,2) - shortcut(j, 2))**2
|
||||
end do
|
||||
end do
|
||||
istep = 1+ int(0.5d0*workload/ave_workload)
|
||||
do blockb2=0, istep-1
|
||||
call davidson_add_task(handler, sh, blockb2, istep)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
if(blockb > 0) call davidson_add_task(handler, 1, blockb)
|
||||
call davidson_run(handler, v_0, s_0, size(v_0,1))
|
||||
|
||||
do istate=1,N_st
|
||||
|
|
@ -262,8 +280,4 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
|
|||
end
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ integer, max_workload ]
|
||||
max_workload = 1000
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -364,7 +364,7 @@ double precision function get_mo_bielec_integral(i,j,k,l,map)
|
|||
integer(key_kind) :: idx
|
||||
type(map_type), intent(inout) :: map
|
||||
real(integral_kind) :: tmp
|
||||
PROVIDE mo_bielec_integrals_in_map
|
||||
PROVIDE mo_bielec_integrals_in_map mo_integrals_cache
|
||||
if ( (i >= mo_integrals_cache_min) .and. &
|
||||
(j >= mo_integrals_cache_min) .and. &
|
||||
(k >= mo_integrals_cache_min) .and. &
|
||||
|
|
@ -393,7 +393,7 @@ double precision function get_mo_bielec_integral_schwartz(i,j,k,l,map)
|
|||
integer(key_kind) :: idx
|
||||
type(map_type), intent(inout) :: map
|
||||
real(integral_kind) :: tmp
|
||||
PROVIDE mo_bielec_integrals_in_map
|
||||
PROVIDE mo_bielec_integrals_in_map mo_integrals_cache
|
||||
if (mo_bielec_integral_schwartz(i,k)*mo_bielec_integral_schwartz(j,l) > mo_integrals_threshold) then
|
||||
double precision, external :: get_mo_bielec_integral
|
||||
!DIR$ FORCEINLINE
|
||||
|
|
@ -411,7 +411,7 @@ double precision function mo_bielec_integral(i,j,k,l)
|
|||
END_DOC
|
||||
integer, intent(in) :: i,j,k,l
|
||||
double precision :: get_mo_bielec_integral
|
||||
PROVIDE mo_bielec_integrals_in_map
|
||||
PROVIDE mo_bielec_integrals_in_map mo_integrals_cache
|
||||
!DIR$ FORCEINLINE
|
||||
mo_bielec_integral = get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
|
||||
return
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user